2-[4-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 727916
• 分子式: C21H27N5O2S2
• 平均质量: 445.60138
• 单一同位素质量: 445.16061713
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)CC
• InChI: InChI=1S/C21H27N5O2S2/c1-3-15(16-5-4-12-29-16)24-19-17-14(2)18(30-20(17)23-13-22-19)21(28)26-8-6-25(7-9-26)10-11-27/h4-5,12-13,15,27H,3,6-11H2,1-2H3,(H,22,23,24)
• InChIKey: ACEQGGOPCYRABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]ethanol
• 别名: 2-{4-[(5-methyl-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-1-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.506312
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3541498
• LogD (pH = 7.4): 3.0173552
• Log P: 3.0377808
• 摩尔折射率: 123.0071 cm^3
• 极化性: 46.073814 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.51
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6